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ASINEX-ZINC02202697

 MMsINC code: MMs00265145
Type: Neutral
Formula: C19H28N2O
SMILES:   O=C(NCCc1c2cc(ccc2[nH]c1)C)C(CCC)CCC
InChI:   InChI=1/C19H28N2O/c1-4-6-15(7-5-2)19(22)20-11-10-16-13-21-18-9-8-14(3)12-17(16)18/h8-9,12-13,15,21H,4-7,10-11H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -4.82808  SlogP: 4.35139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100218  Sterimol/B1: 1.969  Sterimol/B2: 3.07097  Sterimol/B3: 5.27787
  Sterimol/B4: 8.52935  Sterimol/L: 16.3125 
 
 Surface and Volume Properties
  Accessible surface: 623.322  Positive charged surface: 435.829  Negative charged surface: 183.277  Volume: 329.5
  Hydrophobic surface: 501.425  Hydrophilic surface: 121.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.